2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide

C22H27FN4O5S2 — CID 137394646

About 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide

2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide (PubChem CID 137394646) has the molecular formula C22H27FN4O5S2 and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide.

Molecular Properties

• Compound Name: 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide
• PubChem CID: 137394646
• Molecular Formula: C22H27FN4O5S2
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide
• SMILES: COCCNCCNC(=O)C(c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)CCOC
• InChI: InChI=1S/C22H27FN4O5S2/c1-31-10-9-24-7-8-25-21(28)20(34(29,30)12-11-32-2)22-27-17-5-3-15(13-18(17)33-22)16-4-6-19(23)26-14-16/h3-6,13-14,20,24H,7-12H2,1-2H3,(H,25,28)
• InChIKey: DPYBAIRBIUSGND-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide?

The IUPAC name of 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide (CID 137394646) is 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide.

What is the SMILES notation for 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide?

The canonical SMILES for 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide is COCCNCCNC(=O)C(c1nc2ccc(-c3ccc(F)nc3)cc2s1)S(=O)(=O)CCOC.

What is the InChIKey of 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide?

The InChIKey is DPYBAIRBIUSGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5S2/c1-31-10-9-24-7-8-25-21(28)20(34(29,30)12-11-32-2)22-27-17-5-3-15(13-18(17)33-22)16-4-6-19(23)26-14-16/h3-6,13-14,20,24H,7-12H2,1-2H3,(H,25,28).

What are the key properties of 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide?

2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide has a molecular weight of 510.61 g/mol, XLogP of 1.95, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide is sourced from PubChem (CID 137394646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).